Abstract
The most stable structures and spectra of neutral, anionic and cationic Ag20 clusters have been studied by using density functional theory in conjunction with an unbiased CALYPSO structure searching method. Structural searches indicate that the regular tetrahedron which was widely regarded as the ground-state of neutral Ag20 cluster is a low-lying isomer. Several new isomers with lower energy than the regular tetrahedron were found in geometry optimizations. The ground state structures of neutral and anionic Ag20 cluster are confirmed by the optical absorption and photoelectron spectra. On the other hand, the investigation of CO adsorption on Ag20 clusters shows that CO adsorption on anionic Ag20 cluster is stronger than that on neutral and cationic Ag20 clusters. The lowest energy structure of anionic Ag20 cluster can bind CO molecular number up to 19. The adsorption of CO on Ag20 clusters significantly changes the Infrared spectra of neutral and cationic Ag20 clusters and the Raman spectrum of anionic Ag20 cluster. Raman scattering intensity of CO adsorbed on Ag20 cluster was enormously enhanced.
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